GENERAL INFO

Title: 000230586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10ClNO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1127.60738420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7014 -2.0360 0.1702 3.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3443 -101.7983 -101.2053 14.2546 -2.0383 0.2991

JOB |

Energies

Energy Value Units
SCF Done: -1127.60733345 Eh
Zero-point correction 0.192193 Eh
Thermal correction to Energy 0.206380 Eh
Thermal correction to Enthalpy 0.207324 Eh
Thermal correction to Gibbs Free Energy 0.149347 Eh
Sum of electronic and zero-point Energies -1127.415140 Eh
Sum of electronic and thermal Energies -1127.400954 Eh
Sum of electronic and thermal Enthalpies -1127.400009 Eh
Sum of electronic and thermal Free Energies -1127.457987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6042 -2.1653 -0.0473 3.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5306 -102.3560 -101.1339 -13.1736 0.7228 -0.4990

Report data Creative Commons License
This HTML file Creative Commons License